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In this work, based on experimental possibilities, our first-principles calculations predict a sizeable bandgap opening in bilayer graphene (BLG) by n-doping from decamethylcobaltocene (DMC) and p-doping from functionalized amorphous SiO2 (a-SiO2) gate dielectric. With DMC monolayer on BLG and the maximum O2− on the surface of a-SiO2 gate dielectric, the dual-doped BLG presents a bandgap of 390–394meV...
In an ideal hydrogen storage system, binding strength should increase during adsorption whereas the opposite should be the case during desorption. These two seemingly contradictory requirements limit the types of systems that can be utilized. Density-functional theory (DFT) calculations are carried out to investigate hydrogen physisorption on Li-doped single-layer and bilayer graphenes. We propose...
Calculations have been performed for carbon nanoribbons (CNRs) with zigzag edges containing one substitutional nitrogen atom per 154 carbon atoms, using ab initio density functional theory. It is found that the formation energies of these nanoribbons depend on the nitrogen doping site, as do the electrical properties. The doping nitrogen atom energetically prefers to distribute near the nanoribbon...
Despite the intense interest in nanocarbon for a variety of engineering applications, many details of their relative thermodynamic stabilities remain mysterious. Here, a unified thermodynamic model for the thermodynamic stabilities of nanocarbon in different polymorphs is presented based on energetic contributions of surface energy and surface stress on total Gibbs free energy of systems. Through...
Pitch-based activated carbon fiber (ACF) supporting silver (ACF (Ag)) was prepared by pre-oxidization, carbonization, activation, immersion and decomposition processes. The structures, surface photographs and functional groups of the ACF and the ACF (Ag) were investigated. The ACF exhibited increased oxygen-containing functional groups and decreased BET specific surface areas after supporting silver...
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